(Z)-16-(butanoylamino)hexadec-11-enoic acid

C20H37NO3 — CID 53309110

IUPAC(Z)-16-(butanoylamino)hexadec-11-enoic acid
SMILESCCCC(=O)NCCCC/C=C\CCCCCCCCCC(=O)O
InChIInChI=1S/C20H37NO3/c1-2-16-19(22)21-18-15-13-11-9-7-5-3-4-6-8-10-12-14-17-20(23)24/h7,9H,2-6,8,10-18H2,1H3,(H,21,22)(H,23,24)/b9-7-
InChIKeyAETFBLYCCWQBET-CLFYSBASSA-N
MW339.52 g/mol
LogP5.22
Rot. Bonds17

About (Z)-16-(butanoylamino)hexadec-11-enoic acid

(Z)-16-(butanoylamino)hexadec-11-enoic acid (PubChem CID 53309110) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is (Z)-16-(butanoylamino)hexadec-11-enoic acid.

Molecular Properties

Compound Name(Z)-16-(butanoylamino)hexadec-11-enoic acid
PubChem CID53309110
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name(Z)-16-(butanoylamino)hexadec-11-enoic acid
SMILESCCCC(=O)NCCCC/C=C\CCCCCCCCCC(=O)O
InChIInChI=1S/C20H37NO3/c1-2-16-19(22)21-18-15-13-11-9-7-5-3-4-6-8-10-12-14-17-20(23)24/h7,9H,2-6,8,10-18H2,1H3,(H,21,22)(H,23,24)/b9-7-
InChIKeyAETFBLYCCWQBET-CLFYSBASSA-N
XLogP5.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-16-(butanoylamino)hexadec-11-enoic acid?
The IUPAC name of (Z)-16-(butanoylamino)hexadec-11-enoic acid (CID 53309110) is (Z)-16-(butanoylamino)hexadec-11-enoic acid.
What is the SMILES notation for (Z)-16-(butanoylamino)hexadec-11-enoic acid?
The canonical SMILES for (Z)-16-(butanoylamino)hexadec-11-enoic acid is CCCC(=O)NCCCC/C=C\CCCCCCCCCC(=O)O.
What is the InChIKey of (Z)-16-(butanoylamino)hexadec-11-enoic acid?
The InChIKey is AETFBLYCCWQBET-CLFYSBASSA-N. The full InChI is InChI=1S/C20H37NO3/c1-2-16-19(22)21-18-15-13-11-9-7-5-3-4-6-8-10-12-14-17-20(23)24/h7,9H,2-6,8,10-18H2,1H3,(H,21,22)(H,23,24)/b9-7-.
What are the key properties of (Z)-16-(butanoylamino)hexadec-11-enoic acid?
(Z)-16-(butanoylamino)hexadec-11-enoic acid has a molecular weight of 339.52 g/mol, XLogP of 5.22, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-16-(butanoylamino)hexadec-11-enoic acid is sourced from PubChem (CID 53309110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).